3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclobutane-1-carboxamide

C22H22BrN7O2 — CID 149264404

IUPAC3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclobutane-1-carboxamide
SMILESCOCCNC(=O)C1CC(Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIInChI=1S/C22H22BrN7O2/c1-32-8-7-25-21(31)14-9-15(10-14)27-22-26-12-17-19(23)29-30(20(17)28-22)16-4-5-18-13(11-16)3-2-6-24-18/h2-6,11-12,14-15H,7-10H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyXPVZNOMOFDYFHZ-UHFFFAOYSA-N
MW496.37 g/mol
LogP3.08
Rot. Bonds7

About 3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclobutane-1-carboxamide

3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclobutane-1-carboxamide (PubChem CID 149264404) has the molecular formula C22H22BrN7O2 and a molecular weight of 496.37 g/mol. Its IUPAC name is 3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclobutane-1-carboxamide
PubChem CID149264404
Molecular FormulaC22H22BrN7O2
Molecular Weight496.37 g/mol
Exact Mass495.10
IUPAC Name3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclobutane-1-carboxamide
SMILESCOCCNC(=O)C1CC(Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIInChI=1S/C22H22BrN7O2/c1-32-8-7-25-21(31)14-9-15(10-14)27-22-26-12-17-19(23)29-30(20(17)28-22)16-4-5-18-13(11-16)3-2-6-24-18/h2-6,11-12,14-15H,7-10H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyXPVZNOMOFDYFHZ-UHFFFAOYSA-N
XLogP3.08
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclobutane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclobutane-1-carboxamide?
The IUPAC name of 3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclobutane-1-carboxamide (CID 149264404) is 3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclobutane-1-carboxamide is COCCNC(=O)C1CC(Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1.
What is the InChIKey of 3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclobutane-1-carboxamide?
The InChIKey is XPVZNOMOFDYFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN7O2/c1-32-8-7-25-21(31)14-9-15(10-14)27-22-26-12-17-19(23)29-30(20(17)28-22)16-4-5-18-13(11-16)3-2-6-24-18/h2-6,11-12,14-15H,7-10H2,1H3,(H,25,31)(H,26,27,28).
What are the key properties of 3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclobutane-1-carboxamide?
3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclobutane-1-carboxamide has a molecular weight of 496.37 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 149264404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).